MMsINC Database Search


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MMsINC code: MMs02674642

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(NC1CCCCC1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,8-10H,1-3,6-7H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0983 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.232	SlogP: 1.1126	Reactive groups: 0

Topological Properties
Globularity: 0.0521377	Sterimol/B1: 2.60568	Sterimol/B2: 3.04153	Sterimol/B3: 3.25913
Sterimol/B4: 6.37369	Sterimol/L: 14.5363

Surface and Volume Properties
Accessible surface: 462.56	Positive charged surface: 286.402	Negative charged surface: 176.158	Volume: 238
Hydrophobic surface: 363.725	Hydrophilic surface: 98.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02674641
PUBCHEM-ZINC00398284